5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C44H73NO4 — CID 143669569

About 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143669569) has the molecular formula C44H73NO4 and a molecular weight of 680.07 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143669569
• Molecular Formula: C44H73NO4
• Molecular Weight: 680.07 g/mol
• Exact Mass: 679.55
• IUPAC Name: 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CC[C@]2(CCN(CCC)C3CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C44H73NO4/c1-11-25-45(30-12-13-30)26-24-44-21-16-31(29(2)3)38(44)32-14-15-34-41(8)19-18-35(49-37(48)28-39(4,5)27-36(46)47)40(6,7)33(41)17-20-43(34,10)42(32,9)22-23-44/h30-35,38H,2,11-28H2,1,3-10H3,(H,46,47)/t31?,32-,33?,34?,35?,38?,41+,42-,43-,44-/m1/s1
• InChIKey: XBNGOTKNWJUCHL-JBQSYYCNSA-N
• XLogP: 10.71
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.07
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 143669569) is 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CC[C@]2(CCN(CCC)C3CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is XBNGOTKNWJUCHL-JBQSYYCNSA-N. The full InChI is InChI=1S/C44H73NO4/c1-11-25-45(30-12-13-30)26-24-44-21-16-31(29(2)3)38(44)32-14-15-34-41(8)19-18-35(49-37(48)28-39(4,5)27-36(46)47)40(6,7)33(41)17-20-43(34,10)42(32,9)22-23-44/h30-35,38H,2,11-28H2,1,3-10H3,(H,46,47)/t31?,32-,33?,34?,35?,38?,41+,42-,43-,44-/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 680.07 g/mol, XLogP of 10.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143669569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).